(4-methyl-3-nitrophenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone

C17H14F3N3O4 — CID 122247534

IUPAC(4-methyl-3-nitrophenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CC(Oc3ccc(C(F)(F)F)cn3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14F3N3O4/c1-10-2-3-11(6-14(10)23(25)26)16(24)22-8-13(9-22)27-15-5-4-12(7-21-15)17(18,19)20/h2-7,13H,8-9H2,1H3
InChIKeyLYCKGUKBWMTMQH-UHFFFAOYSA-N
MW381.31 g/mol
LogP3.22
Rot. Bonds4

About (4-methyl-3-nitrophenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone

(4-methyl-3-nitrophenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone (PubChem CID 122247534) has the molecular formula C17H14F3N3O4 and a molecular weight of 381.31 g/mol. Its IUPAC name is (4-methyl-3-nitrophenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methyl-3-nitrophenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
PubChem CID122247534
Molecular FormulaC17H14F3N3O4
Molecular Weight381.31 g/mol
Exact Mass381.09
IUPAC Name(4-methyl-3-nitrophenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CC(Oc3ccc(C(F)(F)F)cn3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14F3N3O4/c1-10-2-3-11(6-14(10)23(25)26)16(24)22-8-13(9-22)27-15-5-4-12(7-21-15)17(18,19)20/h2-7,13H,8-9H2,1H3
InChIKeyLYCKGUKBWMTMQH-UHFFFAOYSA-N
XLogP3.22
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252323
(4-methylthiophen-2-yl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122247666
(3,4,5-triethoxyphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122247512
thiophen-3-yl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122247644
2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249126
1-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]piperidin-1-yl]ethanone
CID 122247458
N-[(E)-1-(4-methyl-3-nitrophenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 18269652
(2-ethylsulfanylphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122247611
(5-chloro-2-nitrophenyl)-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 122248331
2-[(3R)-1-(2-nitrophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
CID 156815273
pyridin-3-yl-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 97158981
(3,5-dimethylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251303

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-nitrophenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The IUPAC name of (4-methyl-3-nitrophenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone (CID 122247534) is (4-methyl-3-nitrophenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone.
What is the SMILES notation for (4-methyl-3-nitrophenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The canonical SMILES for (4-methyl-3-nitrophenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone is Cc1ccc(C(=O)N2CC(Oc3ccc(C(F)(F)F)cn3)C2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methyl-3-nitrophenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The InChIKey is LYCKGUKBWMTMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O4/c1-10-2-3-11(6-14(10)23(25)26)16(24)22-8-13(9-22)27-15-5-4-12(7-21-15)17(18,19)20/h2-7,13H,8-9H2,1H3.
What are the key properties of (4-methyl-3-nitrophenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
(4-methyl-3-nitrophenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone has a molecular weight of 381.31 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-nitrophenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone is sourced from PubChem (CID 122247534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).